We report a combined experiment-theory study on low energy vibrational modes in fluorescence spectra of perylene-3,4,9,10-tetracarboxylic acid dianhydride (PTCDA) molecules.
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Rauls, and Wolf Gero Schmidt. “Surface Induced Vibrational Modes in the Fluorescence Spectra of PTCDA Adsorbed on the KCl(100) and NaCl(100) Surfaces.” Physical Chemistry Chemical Physics 18 (2016): 32891–902. https://doi.org/10.1039/c6cp05661j.","short":"A. Paulheim, C. Marquardt, M. Sokolowski, M. Hochheim, T. Bredow, H. Aldahhak, E. Rauls, W.G. Schmidt, Physical Chemistry Chemical Physics 18 (2016) 32891–32902.","apa":"Paulheim, A., Marquardt, C., Sokolowski, M., Hochheim, M., Bredow, T., Aldahhak, H., Rauls, E., & Schmidt, W. G. (2016). Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces. Physical Chemistry Chemical Physics, 18, 32891–32902. https://doi.org/10.1039/c6cp05661j","ieee":"A. Paulheim et al., “Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces,” Physical Chemistry Chemical Physics, vol. 18, pp. 32891–32902, 2016, doi: 10.1039/c6cp05661j."},"doi":"10.1039/c6cp05661j","user_id":"16199","volume":18,"page":"32891-32902","_id":"13459","language":[{"iso":"eng"}],"date_updated":"2025-12-05T10:27:17Z","publication_status":"published","intvolume":" 18","status":"public","title":"Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces","year":"2016","publication_identifier":{"issn":["1463-9076","1463-9084"]},"author":[{"full_name":"Paulheim, A.","last_name":"Paulheim","first_name":"A."},{"full_name":"Marquardt, C.","first_name":"C.","last_name":"Marquardt"},{"full_name":"Sokolowski, M.","last_name":"Sokolowski","first_name":"M."},{"full_name":"Hochheim, M.","last_name":"Hochheim","first_name":"M."},{"first_name":"T.","last_name":"Bredow","full_name":"Bredow, T."},{"full_name":"Aldahhak, Hazem","last_name":"Aldahhak","first_name":"Hazem"},{"full_name":"Rauls, E.","first_name":"E.","last_name":"Rauls"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468"}]},{"intvolume":" 94","date_updated":"2025-12-05T10:26:40Z","publication_status":"published","author":[{"full_name":"Timmer, F.","last_name":"Timmer","first_name":"F."},{"last_name":"Oelke","first_name":"R.","full_name":"Oelke, R."},{"last_name":"Dues","first_name":"C.","full_name":"Dues, C."},{"last_name":"Sanna","first_name":"S.","full_name":"Sanna, S."},{"id":"468","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"},{"last_name":"Franz","first_name":"M.","full_name":"Franz, M."},{"last_name":"Appelfeller","first_name":"S.","full_name":"Appelfeller, S."},{"last_name":"Dähne","first_name":"M.","full_name":"Dähne, M."},{"full_name":"Wollschläger, J.","first_name":"J.","last_name":"Wollschläger"}],"publication_identifier":{"issn":["2469-9950","2469-9969"]},"status":"public","title":"Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111)","year":"2016","volume":94,"doi":"10.1103/physrevb.94.205431","user_id":"16199","language":[{"iso":"eng"}],"_id":"13475","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"ieee":"F. 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Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles. Computational Materials Science. 2015:145-150. doi:10.1016/j.commatsci.2015.03.025","mla":"Sanna, S., et al. “Modeling Atomic Force Microscopy at LiNbO 3 Surfaces from First-Principles.” Computational Materials Science, 2015, pp. 145–50, doi:10.1016/j.commatsci.2015.03.025.","chicago":"Sanna, S., C. Dues, and Wolf Gero Schmidt. “Modeling Atomic Force Microscopy at LiNbO 3 Surfaces from First-Principles.” Computational Materials Science, 2015, 145–50. https://doi.org/10.1016/j.commatsci.2015.03.025.","short":"S. Sanna, C. Dues, W.G. Schmidt, Computational Materials Science (2015) 145–150.","ieee":"S. Sanna, C. Dues, and W. G. Schmidt, “Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles,” Computational Materials Science, pp. 145–150, 2015.","apa":"Sanna, S., Dues, C., & Schmidt, W. G. (2015). Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles. Computational Materials Science, 145–150. https://doi.org/10.1016/j.commatsci.2015.03.025"},"publication":"Computational Materials Science","department":[{"_id":"15"}],"type":"journal_article","date_created":"2019-05-29T08:50:16Z"},{"language":[{"iso":"eng"}],"doi":"10.1103/physrevb.91.224302","title":"Raman scattering efficiency in LiTaO3 and LiNbO3 crystals","year":"2015","author":[{"full_name":"Sanna, Simone","first_name":"Simone","last_name":"Sanna"},{"full_name":"Neufeld, Sergej","first_name":"Sergej","last_name":"Neufeld","id":"23261"},{"full_name":"Rüsing, Michael","orcid":"0000-0003-4682-4577","last_name":"Rüsing","first_name":"Michael","id":"22501"},{"id":"53","last_name":"Berth","first_name":"Gerhard","full_name":"Berth, Gerhard"},{"id":"606","orcid":"0000-0002-5190-0944","first_name":"Artur","last_name":"Zrenner","full_name":"Zrenner, Artur"},{"id":"468","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero"}],"publication_identifier":{"issn":["1098-0121","1550-235X"]},"date_updated":"2023-10-11T07:25:58Z","publication_status":"published","intvolume":" 91","article_type":"original","date_created":"2018-08-30T13:51:38Z","type":"journal_article","department":[{"_id":"15"},{"_id":"230"}],"issue":"22","publication":"Physical Review B","abstract":[{"lang":"eng","text":"LiTaO3 and LiNbO3 crystals are investigated here in a combined experimental and theoretical study that uses Raman spectroscopy in a complete set of scattering geometries and corresponding density-functional theory calculations to provide microscopic information on their vibrational properties. The Raman scattering efficiency is computed from first principles in order to univocally assign the measured Raman peaks to the calculated eigenvectors. Measured and calculated Raman spectra are shown to be in qualitative agreement and confirm the mode assignment by Margueron et al. [J. Appl. Phys. 111, 104105 (2012)], thus finally settling a long debate. While the two crystals show rather similar vibrational properties overall, the E-TO9 mode is markedly different in the two oxides. The deviations are explained by a different anion-cation bond type in LiTaO3 and LiNbO3 crystals."}],"_id":"4332","funded_apc":"1","publisher":"American Physical Society (APS)","user_id":"22501","volume":91,"status":"public","citation":{"ama":"Sanna S, Neufeld S, Rüsing M, Berth G, Zrenner A, Schmidt WG. Raman scattering efficiency in LiTaO3 and LiNbO3 crystals. Physical Review B. 2015;91(22). doi:10.1103/physrevb.91.224302","bibtex":"@article{Sanna_Neufeld_Rüsing_Berth_Zrenner_Schmidt_2015, title={Raman scattering efficiency in LiTaO3 and LiNbO3 crystals}, volume={91}, DOI={10.1103/physrevb.91.224302}, number={22}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Sanna, Simone and Neufeld, Sergej and Rüsing, Michael and Berth, Gerhard and Zrenner, Artur and Schmidt, Wolf Gero}, year={2015} }","mla":"Sanna, Simone, et al. “Raman Scattering Efficiency in LiTaO3 and LiNbO3 Crystals.” Physical Review B, vol. 91, no. 22, American Physical Society (APS), 2015, doi:10.1103/physrevb.91.224302.","short":"S. Sanna, S. Neufeld, M. Rüsing, G. Berth, A. Zrenner, W.G. Schmidt, Physical Review B 91 (2015).","chicago":"Sanna, Simone, Sergej Neufeld, Michael Rüsing, Gerhard Berth, Artur Zrenner, and Wolf Gero Schmidt. “Raman Scattering Efficiency in LiTaO3 and LiNbO3 Crystals.” Physical Review B 91, no. 22 (2015). https://doi.org/10.1103/physrevb.91.224302.","apa":"Sanna, S., Neufeld, S., Rüsing, M., Berth, G., Zrenner, A., & Schmidt, W. G. (2015). Raman scattering efficiency in LiTaO3 and LiNbO3 crystals. Physical Review B, 91(22). https://doi.org/10.1103/physrevb.91.224302","ieee":"S. Sanna, S. Neufeld, M. Rüsing, G. Berth, A. Zrenner, and W. G. Schmidt, “Raman scattering efficiency in LiTaO3 and LiNbO3 crystals,” Physical Review B, vol. 91, no. 22, 2015, doi: 10.1103/physrevb.91.224302."},"project":[{"grant_number":"231447078","_id":"53","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"68","grant_number":"231447078","name":"TRR 142 - Subproject B3"},{"_id":"69","grant_number":"231447078","name":"TRR 142 - Subproject B4"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}]},{"citation":{"mla":"Friedrich, Michael, et al. “Phonon Dispersion and Zero-Point Renormalization of LiNbO3 from Density-Functional Perturbation Theory.” Journal of Physics: Condensed Matter, vol. 27, no. 38, 385402, IOP Publishing, 2015, doi:10.1088/0953-8984/27/38/385402.","bibtex":"@article{Friedrich_Riefer_Sanna_Schmidt_Schindlmayr_2015, title={Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory}, volume={27}, DOI={10.1088/0953-8984/27/38/385402}, number={38385402}, journal={Journal of Physics: Condensed Matter}, publisher={IOP Publishing}, author={Friedrich, Michael and Riefer, Arthur and Sanna, Simone and Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2015} }","ama":"Friedrich M, Riefer A, Sanna S, Schmidt WG, Schindlmayr A. Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory. Journal of Physics: Condensed Matter. 2015;27(38). doi:10.1088/0953-8984/27/38/385402","ieee":"M. Friedrich, A. Riefer, S. Sanna, W. G. Schmidt, and A. Schindlmayr, “Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory,” Journal of Physics: Condensed Matter, vol. 27, no. 38, Art. no. 385402, 2015, doi: 10.1088/0953-8984/27/38/385402.","apa":"Friedrich, M., Riefer, A., Sanna, S., Schmidt, W. G., & Schindlmayr, A. (2015). Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory. Journal of Physics: Condensed Matter, 27(38), Article 385402. https://doi.org/10.1088/0953-8984/27/38/385402","short":"M. Friedrich, A. Riefer, S. Sanna, W.G. Schmidt, A. Schindlmayr, Journal of Physics: Condensed Matter 27 (2015).","chicago":"Friedrich, Michael, Arthur Riefer, Simone Sanna, Wolf Gero Schmidt, and Arno Schindlmayr. “Phonon Dispersion and Zero-Point Renormalization of LiNbO3 from Density-Functional Perturbation Theory.” Journal of Physics: Condensed Matter 27, no. 38 (2015). https://doi.org/10.1088/0953-8984/27/38/385402."},"isi":"1","file_date_updated":"2020-08-30T14:46:56Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"quality_controlled":"1","external_id":{"isi":["000362549700004"],"pmid":["26337951"]},"status":"public","has_accepted_license":"1","publisher":"IOP Publishing","_id":"10030","volume":27,"ddc":["530"],"user_id":"16199","issue":"38","publication":"Journal of Physics: Condensed Matter","abstract":[{"lang":"eng","text":"The vibrational properties of stoichiometric LiNbO3 are analyzed within density-functional perturbation theory in order to obtain the complete phonon dispersion of the material. The phonon density of states of the ferroelectric (paraelectric) phase shows two (one) distinct band gaps separating the high-frequency (~800 cm−1) optical branches from the continuum of acoustic and lower optical phonon states. This result leads to specific heat capacites in close agreement with experimental measurements in the range 0–350 K and a Debye temperature of 574 K. The calculated zero-point renormalization of the electronic Kohn–Sham eigenvalues reveals a strong dependence on the phonon wave vectors, especially near Γ. Integrated over all phonon modes, our results indicate a vibrational correction of the electronic band gap of 0.41 eV at 0 K, which is in excellent agreement with the extrapolated temperature-dependent measurements."}],"date_created":"2019-05-29T08:41:18Z","file":[{"title":"Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory","content_type":"application/pdf","file_id":"18578","date_updated":"2020-08-30T14:46:56Z","relation":"main_file","access_level":"closed","file_size":1793430,"file_name":"Friedrich_2015_J._Phys. _Condens._Matter_27_385402.pdf","description":"© 2015 IOP Publishing Ltd","date_created":"2020-08-28T14:24:23Z","creator":"schindlm"}],"department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"type":"journal_article","author":[{"full_name":"Friedrich, Michael","last_name":"Friedrich","first_name":"Michael"},{"full_name":"Riefer, Arthur","last_name":"Riefer","first_name":"Arthur"},{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"},{"orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"},{"full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","first_name":"Arno","id":"458"}],"publication_identifier":{"eissn":["1361-648X"],"issn":["0953-8984"]},"year":"2015","title":"Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory","intvolume":" 27","article_type":"original","date_updated":"2025-12-05T10:00:42Z","publication_status":"published","language":[{"iso":"eng"}],"article_number":"385402","pmid":"1","doi":"10.1088/0953-8984/27/38/385402"},{"intvolume":" 92","date_updated":"2025-12-05T10:20:23Z","publication_status":"published","author":[{"full_name":"Müllegger, Stefan","first_name":"Stefan","last_name":"Müllegger"},{"full_name":"Rauls, Eva","last_name":"Rauls","first_name":"Eva"},{"id":"171","first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe"},{"full_name":"Tebi, Stefano","last_name":"Tebi","first_name":"Stefano"},{"last_name":"Serrano","first_name":"Giulia","full_name":"Serrano, Giulia"},{"full_name":"Wiespointner-Baumgarthuber, Stefan","last_name":"Wiespointner-Baumgarthuber","first_name":"Stefan"},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","id":"468"},{"first_name":"Reinhold","last_name":"Koch","full_name":"Koch, Reinhold"}],"publication_identifier":{"issn":["1098-0121","1550-235X"]},"year":"2015","status":"public","title":"Mechanism for nuclear and electron spin excitation by radio frequency current","volume":92,"doi":"10.1103/physrevb.92.220418","user_id":"16199","language":[{"iso":"eng"}],"_id":"13493","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"mla":"Müllegger, Stefan, et al. “Mechanism for Nuclear and Electron Spin Excitation by Radio Frequency Current.” Physical Review B, vol. 92, no. 22, 2015, doi:10.1103/physrevb.92.220418.","bibtex":"@article{Müllegger_Rauls_Gerstmann_Tebi_Serrano_Wiespointner-Baumgarthuber_Schmidt_Koch_2015, title={Mechanism for nuclear and electron spin excitation by radio frequency current}, volume={92}, DOI={10.1103/physrevb.92.220418}, number={22}, journal={Physical Review B}, author={Müllegger, Stefan and Rauls, Eva and Gerstmann, Uwe and Tebi, Stefano and Serrano, Giulia and Wiespointner-Baumgarthuber, Stefan and Schmidt, Wolf Gero and Koch, Reinhold}, year={2015} }","ama":"Müllegger S, Rauls E, Gerstmann U, et al. Mechanism for nuclear and electron spin excitation by radio frequency current. Physical Review B. 2015;92(22). doi:10.1103/physrevb.92.220418","ieee":"S. Müllegger et al., “Mechanism for nuclear and electron spin excitation by radio frequency current,” Physical Review B, vol. 92, no. 22, 2015, doi: 10.1103/physrevb.92.220418.","apa":"Müllegger, S., Rauls, E., Gerstmann, U., Tebi, S., Serrano, G., Wiespointner-Baumgarthuber, S., Schmidt, W. G., & Koch, R. (2015). Mechanism for nuclear and electron spin excitation by radio frequency current. Physical Review B, 92(22). https://doi.org/10.1103/physrevb.92.220418","chicago":"Müllegger, Stefan, Eva Rauls, Uwe Gerstmann, Stefano Tebi, Giulia Serrano, Stefan Wiespointner-Baumgarthuber, Wolf Gero Schmidt, and Reinhold Koch. “Mechanism for Nuclear and Electron Spin Excitation by Radio Frequency Current.” Physical Review B 92, no. 22 (2015). https://doi.org/10.1103/physrevb.92.220418.","short":"S. Müllegger, E. Rauls, U. Gerstmann, S. Tebi, G. Serrano, S. Wiespointner-Baumgarthuber, W.G. Schmidt, R. Koch, Physical Review B 92 (2015)."},"publication":"Physical Review B","issue":"22","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","date_created":"2019-09-30T12:31:01Z"},{"user_id":"16199","volume":92,"_id":"13496","funded_apc":"1","status":"public","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"bibtex":"@article{Edler_Miccoli_Demuth_Pfnür_Wippermann_Lücke_Schmidt_Tegenkamp_2015, title={Interwire coupling forIn(4×1)/Si(111) probed by surface transport}, volume={92}, DOI={10.1103/physrevb.92.085426}, number={8}, journal={Physical Review B}, author={Edler, F. and Miccoli, I. and Demuth, S. and Pfnür, H. and Wippermann, S. and Lücke, A. and Schmidt, Wolf Gero and Tegenkamp, C.}, year={2015} }","ama":"Edler F, Miccoli I, Demuth S, et al. Interwire coupling forIn(4×1)/Si(111) probed by surface transport. Physical Review B. 2015;92(8). doi:10.1103/physrevb.92.085426","short":"F. Edler, I. Miccoli, S. Demuth, H. Pfnür, S. Wippermann, A. Lücke, W.G. Schmidt, C. Tegenkamp, Physical Review B 92 (2015).","chicago":"Edler, F., I. Miccoli, S. Demuth, H. Pfnür, S. Wippermann, A. Lücke, Wolf Gero Schmidt, and C. Tegenkamp. “Interwire Coupling ForIn(4×1)/Si(111) Probed by Surface Transport.” Physical Review B 92, no. 8 (2015). https://doi.org/10.1103/physrevb.92.085426.","ieee":"F. Edler et al., “Interwire coupling forIn(4×1)/Si(111) probed by surface transport,” Physical Review B, vol. 92, no. 8, 2015, doi: 10.1103/physrevb.92.085426.","apa":"Edler, F., Miccoli, I., Demuth, S., Pfnür, H., Wippermann, S., Lücke, A., Schmidt, W. G., & Tegenkamp, C. (2015). Interwire coupling forIn(4×1)/Si(111) probed by surface transport. Physical Review B, 92(8). https://doi.org/10.1103/physrevb.92.085426","mla":"Edler, F., et al. “Interwire Coupling ForIn(4×1)/Si(111) Probed by Surface Transport.” Physical Review B, vol. 92, no. 8, 2015, doi:10.1103/physrevb.92.085426."},"doi":"10.1103/physrevb.92.085426","language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2025-12-05T10:18:45Z","intvolume":" 92","year":"2015","title":"Interwire coupling forIn(4×1)/Si(111) probed by surface transport","author":[{"first_name":"F.","last_name":"Edler","full_name":"Edler, F."},{"full_name":"Miccoli, I.","last_name":"Miccoli","first_name":"I."},{"last_name":"Demuth","first_name":"S.","full_name":"Demuth, S."},{"full_name":"Pfnür, H.","first_name":"H.","last_name":"Pfnür"},{"full_name":"Wippermann, S.","first_name":"S.","last_name":"Wippermann"},{"full_name":"Lücke, A.","last_name":"Lücke","first_name":"A."},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"},{"first_name":"C.","last_name":"Tegenkamp","full_name":"Tegenkamp, C."}],"publication_identifier":{"issn":["1098-0121","1550-235X"]},"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"27"}],"date_created":"2019-09-30T12:44:24Z","publication":"Physical Review B","issue":"8"},{"publication_status":"published","date_updated":"2025-12-05T10:19:11Z","title":"Diindenoperylene adsorption on Cu(111) studied with density-functional theory","year":"2015","status":"public","publication_identifier":{"issn":["0039-6028"]},"author":[{"full_name":"Aldahhak, Hazem","first_name":"Hazem","last_name":"Aldahhak","id":"26687"},{"full_name":"Rauls, E.","last_name":"Rauls","first_name":"E."},{"full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","id":"468"}],"user_id":"16199","doi":"10.1016/j.susc.2015.03.007","page":"260-265","_id":"13495","language":[{"iso":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication":"Surface Science","citation":{"mla":"Aldahhak, Hazem, et al. “Diindenoperylene Adsorption on Cu(111) Studied with Density-Functional Theory.” Surface Science, 2015, pp. 260–65, doi:10.1016/j.susc.2015.03.007.","apa":"Aldahhak, H., Rauls, E., & Schmidt, W. G. (2015). Diindenoperylene adsorption on Cu(111) studied with density-functional theory. Surface Science, 260–265. https://doi.org/10.1016/j.susc.2015.03.007","ieee":"H. Aldahhak, E. Rauls, and W. G. Schmidt, “Diindenoperylene adsorption on Cu(111) studied with density-functional theory,” Surface Science, pp. 260–265, 2015, doi: 10.1016/j.susc.2015.03.007.","chicago":"Aldahhak, Hazem, E. Rauls, and Wolf Gero Schmidt. “Diindenoperylene Adsorption on Cu(111) Studied with Density-Functional Theory.” Surface Science, 2015, 260–65. https://doi.org/10.1016/j.susc.2015.03.007.","short":"H. Aldahhak, E. Rauls, W.G. Schmidt, Surface Science (2015) 260–265.","ama":"Aldahhak H, Rauls E, Schmidt WG. Diindenoperylene adsorption on Cu(111) studied with density-functional theory. Surface Science. Published online 2015:260-265. doi:10.1016/j.susc.2015.03.007","bibtex":"@article{Aldahhak_Rauls_Schmidt_2015, title={Diindenoperylene adsorption on Cu(111) studied with density-functional theory}, DOI={10.1016/j.susc.2015.03.007}, journal={Surface Science}, author={Aldahhak, Hazem and Rauls, E. and Schmidt, Wolf Gero}, year={2015}, pages={260–265} }"},"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"date_created":"2019-09-30T12:42:43Z"},{"date_created":"2019-09-30T12:40:38Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"publication":"Surface Science","citation":{"chicago":"Aldahhak, Hazem, Wolf Gero Schmidt, and E. Rauls. “Single PTCDA Molecules on Planar and Stepped KCl and NaCl(100) Surfaces.” Surface Science, 2015, 278–81. https://doi.org/10.1016/j.susc.2015.01.013.","short":"H. Aldahhak, W.G. Schmidt, E. Rauls, Surface Science (2015) 278–281.","ieee":"H. Aldahhak, W. G. Schmidt, and E. Rauls, “Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces,” Surface Science, pp. 278–281, 2015, doi: 10.1016/j.susc.2015.01.013.","apa":"Aldahhak, H., Schmidt, W. G., & Rauls, E. (2015). Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces. Surface Science, 278–281. https://doi.org/10.1016/j.susc.2015.01.013","bibtex":"@article{Aldahhak_Schmidt_Rauls_2015, title={Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces}, DOI={10.1016/j.susc.2015.01.013}, journal={Surface Science}, author={Aldahhak, Hazem and Schmidt, Wolf Gero and Rauls, E.}, year={2015}, pages={278–281} }","ama":"Aldahhak H, Schmidt WG, Rauls E. Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces. Surface Science. Published online 2015:278-281. doi:10.1016/j.susc.2015.01.013","mla":"Aldahhak, Hazem, et al. “Single PTCDA Molecules on Planar and Stepped KCl and NaCl(100) Surfaces.” Surface Science, 2015, pp. 278–81, doi:10.1016/j.susc.2015.01.013."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"page":"278-281","_id":"13494","language":[{"iso":"eng"}],"doi":"10.1016/j.susc.2015.01.013","user_id":"16199","status":"public","title":"Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces","year":"2015","publication_identifier":{"issn":["0039-6028"]},"author":[{"first_name":"Hazem","last_name":"Aldahhak","full_name":"Aldahhak, Hazem"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"last_name":"Rauls","first_name":"E.","full_name":"Rauls, E."}],"date_updated":"2025-12-05T10:19:47Z","publication_status":"published"},{"citation":{"chicago":"Klein, C., N. J. Vollmers, Uwe Gerstmann, P. Zahl, D. Lükermann, G. Jnawali, H. Pfnür, et al. “Barrier-Free Subsurface Incorporation of 3d Metal Atoms into Bi(111) Films.” Physical Review B 91, no. 19 (2015). https://doi.org/10.1103/physrevb.91.195441.","short":"C. Klein, N.J. Vollmers, U. Gerstmann, P. Zahl, D. Lükermann, G. Jnawali, H. Pfnür, C. Tegenkamp, P. Sutter, W.G. Schmidt, M. Horn-von Hoegen, Physical Review B 91 (2015).","ieee":"C. Klein et al., “Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films,” Physical Review B, vol. 91, no. 19, 2015, doi: 10.1103/physrevb.91.195441.","apa":"Klein, C., Vollmers, N. J., Gerstmann, U., Zahl, P., Lükermann, D., Jnawali, G., Pfnür, H., Tegenkamp, C., Sutter, P., Schmidt, W. G., & Horn-von Hoegen, M. (2015). Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films. Physical Review B, 91(19). https://doi.org/10.1103/physrevb.91.195441","bibtex":"@article{Klein_Vollmers_Gerstmann_Zahl_Lükermann_Jnawali_Pfnür_Tegenkamp_Sutter_Schmidt_et al._2015, title={Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films}, volume={91}, DOI={10.1103/physrevb.91.195441}, number={19}, journal={Physical Review B}, author={Klein, C. and Vollmers, N. J. and Gerstmann, Uwe and Zahl, P. and Lükermann, D. and Jnawali, G. and Pfnür, H. and Tegenkamp, C. and Sutter, P. and Schmidt, Wolf Gero and et al.}, year={2015} }","ama":"Klein C, Vollmers NJ, Gerstmann U, et al. Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films. Physical Review B. 2015;91(19). doi:10.1103/physrevb.91.195441","mla":"Klein, C., et al. “Barrier-Free Subsurface Incorporation of 3d Metal Atoms into Bi(111) Films.” Physical Review B, vol. 91, no. 19, 2015, doi:10.1103/physrevb.91.195441."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13502","funded_apc":"1","volume":91,"user_id":"16199","status":"public","date_created":"2019-09-30T13:01:01Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","issue":"19","publication":"Physical Review B","language":[{"iso":"eng"}],"doi":"10.1103/physrevb.91.195441","author":[{"full_name":"Klein, C.","last_name":"Klein","first_name":"C."},{"last_name":"Vollmers","first_name":"N. J.","full_name":"Vollmers, N. 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